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#$Date: 2021-04-09 11:52:52 +0300 (Fri, 09 Apr 2021) $
#$Revision: 264015 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/16/1561616.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561616
loop_
_publ_author_name
'Ren, Yixia'
'Chai, Hongmei'
'Tang, Long'
'Hou, Xiangyang'
'Wang, Jijiang'
_publ_section_title
;
 Structural diversity and fluorescence properties of three
 2-sulfoterephthalate CdII/ZnII coordination polymers employing
 1,4-bisbenzimidazole
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              103
_journal_page_last               109
_journal_paper_doi               10.1016/j.jssc.2015.12.001
_journal_volume                  234
_journal_year                    2016
_chemical_formula_sum            'C20 H24 Cd N4 O12 S'
_chemical_formula_weight         656.89
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.181(2)
_cell_angle_beta                 92.501(2)
_cell_angle_gamma                111.959(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8741(11)
_cell_length_b                   9.0834(13)
_cell_length_c                   19.283(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1244.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6250
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.033
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             664
_refine_diff_density_max         1.632
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0633P)²+2.1799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                3687
_reflns_number_total             4350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-234-103.cif
_cod_data_source_block           yd0456_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561616
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.71102(5) 0.43800(4) 0.070893(19) 0.02429(14) Uani 1 1 d . . .
N1 N 0.6396(6) 0.2577(5) 0.1414(2) 0.0290(10) Uani 1 1 d . . .
N2 N 0.5574(6) 0.1638(5) 0.2367(2) 0.0275(9) Uani 1 1 d . . .
N3 N 0.3873(6) 0.1563(5) 0.5171(2) 0.0307(10) Uani 1 1 d . . .
N4 N 0.2646(7) 0.0705(6) 0.6067(3) 0.0390(12) Uani 1 1 d . . .
O1 O 0.4143(4) 0.3327(4) 0.01341(18) 0.0288(8) Uani 1 1 d . . .
O2 O 0.1613(4) 0.3807(4) -0.00417(18) 0.0272(8) Uani 1 1 d . . .
O3 O -0.1023(5) -0.1175(4) 0.2504(2) 0.0379(9) Uani 1 1 d . . .
O4 O -0.0535(6) 0.1235(4) 0.3193(2) 0.0399(10) Uani 1 1 d . . .
O5 O 0.0136(4) 0.5678(4) 0.13566(19) 0.0293(8) Uani 1 1 d . . .
O6 O 0.3362(4) 0.6388(4) 0.12730(19) 0.0273(8) Uani 1 1 d . . .
O7 O 0.2252(5) 0.6280(4) 0.24137(19) 0.0341(8) Uani 1 1 d . . .
O8 O 0.7850(5) 0.2600(5) -0.0105(2) 0.0307(9) Uani 1 1 d . . .
O9 O 0.6592(6) 0.6133(5) 0.1579(2) 0.0346(9) Uani 1 1 d . . .
O10 O 0.9316(7) 0.6508(6) 0.3152(2) 0.0467(11) Uani 1 1 d D . .
O11 O 0.1477(8) 0.4024(6) 0.4296(3) 0.0613(14) Uani 1 1 d D . .
O12 O 0.0307(8) 0.6688(6) 0.4520(3) 0.0633(14) Uani 1 1 d D . .
S1 S 0.18316(15) 0.56234(13) 0.16529(6) 0.0205(3) Uani 1 1 d . . .
C1 C 0.2646(6) 0.3334(5) 0.0300(2) 0.0204(10) Uani 1 1 d . . .
C2 C 0.1899(6) 0.2644(6) 0.0931(2) 0.0207(10) Uani 1 1 d . . .
C3 C 0.1594(7) 0.1020(6) 0.0905(3) 0.0268(11) Uani 1 1 d . . .
H3 H 0.1904 0.0425 0.0518 0.032 Uiso 1 1 calc R . .
C4 C 0.0841(7) 0.0275(6) 0.1443(3) 0.0291(11) Uani 1 1 d . . .
H4 H 0.0609 -0.0821 0.1407 0.035 Uiso 1 1 calc R . .
C5 C 0.0428(6) 0.1155(6) 0.2037(3) 0.0234(10) Uani 1 1 d . . .
C6 C 0.0783(7) 0.2775(6) 0.2081(3) 0.0246(10) Uani 1 1 d . . .
H6 H 0.0538 0.3375 0.2484 0.030 Uiso 1 1 calc R . .
C7 C 0.1499(6) 0.3539(5) 0.1538(3) 0.0212(10) Uani 1 1 d . . .
C8 C -0.0427(7) 0.0346(6) 0.2617(3) 0.0268(11) Uani 1 1 d . . .
C9 C 0.5995(7) 0.0930(6) 0.1265(3) 0.0339(12) Uani 1 1 d . . .
H9 H 0.6067 0.0320 0.0829 0.041 Uiso 1 1 calc R . .
C10 C 0.6140(7) 0.2965(7) 0.2073(3) 0.0336(12) Uani 1 1 d . . .
H10 H 0.6319 0.4013 0.2314 0.040 Uiso 1 1 calc R . .
C11 C 0.5486(8) 0.0337(6) 0.1838(3) 0.0320(12) Uani 1 1 d . . .
C12 C 0.5140(7) 0.1622(6) 0.3073(3) 0.0287(11) Uani 1 1 d . . .
C13 C 0.3794(8) 0.0272(6) 0.3213(3) 0.0365(13) Uani 1 1 d . . .
H13 H 0.3164 -0.0631 0.2843 0.044 Uiso 1 1 calc R . .
C14 C 0.3371(8) 0.0244(7) 0.3897(3) 0.0401(14) Uani 1 1 d . . .
H14 H 0.2464 -0.0678 0.3989 0.048 Uiso 1 1 calc R . .
C15 C 0.4297(7) 0.1592(6) 0.4447(3) 0.0288(11) Uani 1 1 d . . .
C16 C 0.5628(9) 0.2953(7) 0.4304(3) 0.0463(16) Uani 1 1 d . . .
H16 H 0.6235 0.3869 0.4670 0.056 Uiso 1 1 calc R . .
C17 C 0.6068(8) 0.2966(7) 0.3618(3) 0.0438(15) Uani 1 1 d . . .
H17 H 0.6988 0.3880 0.3525 0.053 Uiso 1 1 calc R . .
C18 C 0.2636(8) 0.0326(7) 0.5382(3) 0.0382(14) Uani 1 1 d . . .
C19 C 0.4720(9) 0.2787(8) 0.5770(3) 0.0421(15) Uani 1 1 d . . .
C20 C 0.3953(8) 0.2249(7) 0.6330(3) 0.0412(14) Uani 1 1 d . . .
H20 H 0.4251 0.2815 0.6805 0.049 Uiso 1 1 calc R . .
H11 H 0.521(9) -0.063(8) 0.194(3) 0.049 Uiso 1 1 d . . .
H18 H 0.199(9) -0.055(8) 0.509(4) 0.049 Uiso 1 1 d . . .
H19 H 0.554(9) 0.365(8) 0.578(3) 0.049 Uiso 1 1 d . . .
H8A H 0.895(10) 0.298(8) -0.007(3) 0.049 Uiso 1 1 d . . .
H9A H 0.581(10) 0.630(9) 0.150(4) 0.049 Uiso 1 1 d . . .
H10A H 1.006(8) 0.644(8) 0.290(3) 0.049 Uiso 1 1 d D . .
H11A H 0.114(9) 0.341(7) 0.389(3) 0.049 Uiso 1 1 d D . .
H12A H 0.061(10) 0.599(7) 0.445(4) 0.049 Uiso 1 1 d D . .
H4B H 0.199(9) 0.009(8) 0.640(3) 0.049 Uiso 1 1 d . . .
H8B H 0.758(10) 0.268(9) -0.044(4) 0.049 Uiso 1 1 d . . .
H9B H 0.736(10) 0.692(8) 0.179(4) 0.049 Uiso 1 1 d . . .
H10B H 0.920(10) 0.722(7) 0.300(3) 0.049 Uiso 1 1 d D . .
H11B H 0.107(9) 0.374(8) 0.463(3) 0.049 Uiso 1 1 d D . .
H12B H -0.005(9) 0.668(8) 0.409(2) 0.049 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O9 Cd1 O2 96.01(14) . 2_665
O9 Cd1 N1 88.15(16) . .
O2 Cd1 N1 168.72(13) 2_665 .
O9 Cd1 O8 174.73(14) . .
O2 Cd1 O8 85.63(13) 2_665 .
N1 Cd1 O8 89.34(14) . .
O9 Cd1 O1 94.23(13) . .
O2 Cd1 O1 97.40(12) 2_665 .
N1 Cd1 O1 92.73(14) . .
O8 Cd1 O1 90.52(13) . .
O9 Cd1 O5 80.98(13) . 1_655
O2 Cd1 O5 81.51(12) 2_665 1_655
N1 Cd1 O5 88.83(13) . 1_655
O8 Cd1 O5 94.34(13) . 1_655
O1 Cd1 O5 174.91(12) . 1_655
C10 N1 C9 106.1(4) . .
C10 N1 Cd1 122.4(4) . .
C9 N1 Cd1 131.3(3) . .
C10 N2 C11 106.1(4) . .
C10 N2 C12 126.0(4) . .
C11 N2 C12 127.8(4) . .
C18 N3 C19 107.1(5) . .
C18 N3 C15 126.3(5) . .
C19 N3 C15 126.5(4) . .
C18 N4 C20 108.7(5) . .
C1 O1 Cd1 135.0(3) . .
C1 O2 Cd1 118.8(3) . 2_665
S1 O5 Cd1 151.5(2) . 1_455
O7 S1 O5 112.8(2) . .
O7 S1 O6 112.2(2) . .
O5 S1 O6 111.1(2) . .
O7 S1 C7 105.0(2) . .
O5 S1 C7 107.7(2) . .
O6 S1 C7 107.6(2) . .
O1 C1 O2 124.8(4) . .
O1 C1 C2 119.1(4) . .
O2 C1 C2 116.0(4) . .
C3 C2 C7 118.2(4) . .
C3 C2 C1 117.5(4) . .
C7 C2 C1 124.3(4) . .
C4 C3 C2 121.3(4) . .
C3 C4 C5 120.3(5) . .
C6 C5 C4 119.0(4) . .
C6 C5 C8 120.4(4) . .
C4 C5 C8 120.6(4) . .
C5 C6 C7 121.6(4) . .
C6 C7 C2 119.5(4) . .
C6 C7 S1 117.0(4) . .
C2 C7 S1 123.5(4) . .
O3 C8 O4 123.2(4) . .
O3 C8 C5 118.5(4) . .
O4 C8 C5 118.4(4) . .
C11 C9 N1 110.1(5) . .
N1 C10 N2 111.2(5) . .
C9 C11 N2 106.4(5) . .
C13 C12 C17 120.0(5) . .
C13 C12 N2 120.1(5) . .
C17 C12 N2 120.0(4) . .
C12 C13 C14 120.4(5) . .
C13 C14 C15 119.9(5) . .
C16 C15 C14 119.6(5) . .
C16 C15 N3 120.2(5) . .
C14 C15 N3 120.2(4) . .
C15 C16 C17 120.3(5) . .
C12 C17 C16 119.8(5) . .
N4 C18 N3 110.0(5) . .
C20 C19 N3 107.3(5) . .
C19 C20 N4 106.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O9 2.242(4) .
Cd1 O2 2.252(3) 2_665
Cd1 N1 2.256(4) .
Cd1 O8 2.284(4) .
Cd1 O1 2.300(3) .
Cd1 O5 2.387(3) 1_655
N1 C10 1.298(7) .
N1 C9 1.375(7) .
N2 C10 1.363(7) .
N2 C11 1.381(7) .
N2 C12 1.421(6) .
N3 C18 1.331(7) .
N3 C19 1.377(7) .
N3 C15 1.452(6) .
N4 C18 1.297(7) .
N4 C20 1.372(7) .
O1 C1 1.237(6) .
O2 C1 1.267(6) .
O2 Cd1 2.252(3) 2_665
O3 C8 1.251(6) .
O4 C8 1.267(6) .
O5 S1 1.451(3) .
O5 Cd1 2.387(3) 1_455
O6 S1 1.456(3) .
O7 S1 1.445(4) .
S1 C7 1.779(5) .
C1 C2 1.517(6) .
C2 C3 1.394(7) .
C2 C7 1.409(6) .
C3 C4 1.383(7) .
C4 C5 1.388(7) .
C5 C6 1.376(7) .
C5 C8 1.503(6) .
C6 C7 1.392(7) .
C9 C11 1.333(8) .
C12 C13 1.371(7) .
C12 C17 1.377(8) .
C13 C14 1.378(8) .
C14 C15 1.384(8) .
C15 C16 1.376(7) .
C16 C17 1.383(8) .
C19 C20 1.345(8) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H12B O10 0.87(4) 1.81(4) 2.674(7) 174(6) 1_455
O11 H11B O12 0.77(4) 2.03(4) 2.787(7) 168(7) 2_566
O10 H10B O3 0.79(4) 1.95(4) 2.735(6) 172(7) 1_665
O9 H9B O3 0.77(7) 1.94(7) 2.696(5) 167(7) 1_665
O8 H8B O6 0.70(7) 2.17(7) 2.846(5) 162(8) 2_665
N4 H4B O3 0.97(7) 2.44(6) 3.109(6) 126(5) 2_556
N4 H4B O4 0.97(7) 1.67(7) 2.626(6) 167(6) 2_556
O12 H12A O11 0.75(4) 2.11(4) 2.862(8) 177(8) .
O11 H11A O4 0.83(4) 2.08(5) 2.841(6) 152(6) .
O10 H10A S1 0.79(4) 2.94(5) 3.704(5) 163(6) 1_655
O10 H10A O7 0.79(4) 2.04(4) 2.819(6) 169(7) 1_655
O9 H9A O6 0.71(7) 1.99(7) 2.689(5) 171(8) .
O8 H8A O2 0.80(7) 1.94(7) 2.736(5) 176(7) 1_655
